General Information of the Compound
| Compound ID |
CP0522628
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-5,6-dimethoxy-3-(3,4,5-trimethoxy-phenylsulfanyl)-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C28H27NO9S
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| Molecular Weight |
553.589
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| Canonical SMILES |
COc1cc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)cc(OC)c1OC
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| InChI |
InChI=1S/C28H27NO9S/c1-32-20-11-17-18(12-21(20)33-2)29(13-15-6-7-19-22(8-15)38-14-37-19)25(28(30)31)27(17)39-16-9-23(34-3)26(36-5)24(10-16)35-4/h6-12H,13-14H2,1-5H3,(H,30,31)
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| InChIKey |
GMNFTSXERCOCMB-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor